Abstract
AbstractThermal energy management in metal-organic frameworks (MOFs) is an important, yet often neglected, challenge for many adsorption-based applications such as gas storage and separations. Despite its importance, there is insufficient understanding of the structure-property relationships governing thermal transport in MOFs. To provide a data-driven perspective into these relationships, here we perform large-scale computational screening of thermal conductivity k in MOFs, leveraging classical molecular dynamics simulations and 10,194 hypothetical MOFs created using the ToBaCCo 3.0 code. We found that high thermal conductivity in MOFs is favored by high densities (> 1.0 g cm−3), small pores (< 10 Å), and four-connected metal nodes. We also found that 36 MOFs exhibit ultra-low thermal conductivity (< 0.02 W m−1 K−1), which is primarily due to having extremely large pores (~65 Å). Furthermore, we discovered six hypothetical MOFs with very high thermal conductivity (> 10 W m−1 K−1), the structures of which we describe in additional detail.
Funder
National Science Foundation
Publisher
Springer Science and Business Media LLC
Subject
Computer Science Applications,Mechanics of Materials,General Materials Science,Modeling and Simulation
Cited by
16 articles.
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